N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 417615
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(21-19-9-3-4-10-20(19)24-25-21)23-17-8-5-11-26(14-17)18-12-15-6-1-2-7-16(15)13-18/h1-2,6-7,17-18H,3-5,8-14H2,(H,23,27)(H,24,25)
• InChIKey: ZHWBPSFUICNKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.42508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28303847
• LogD (pH = 7.4): 2.0259805
• Log P: 3.1949165
• 摩尔折射率: 108.2341 cm^3
• 极化性: 40.69478 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3